CID 5781692

Nsc622442

Structural Information

Molecular Formula
C22H23ClN4O6
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)CC/C(=N\NC(=O)C(=O)N)/CC(=O)C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C22H23ClN4O6/c1-12-9-14(23)4-6-16(12)25-20(30)8-5-15(26-27-22(32)21(24)31)11-18(29)13-3-7-17(28)19(10-13)33-2/h3-4,6-7,9-10,28H,5,8,11H2,1-2H3,(H2,24,31)(H,25,30)(H,27,32)/b26-15+
InChIKey
OQAHZFIFTBCLGF-CVKSISIWSA-N
Compound name
N'-[(E)-[6-(4-chloro-2-methylanilino)-1-(4-hydroxy-3-methoxyphenyl)-1,6-dioxohexan-3-ylidene]amino]oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.1306 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.13788 211.2
[M+Na]+ 497.11982 214.4
[M-H]- 473.12332 217.2
[M+NH4]+ 492.16442 218.0
[M+K]+ 513.09376 211.9
[M+H-H2O]+ 457.12786 202.6
[M+HCOO]- 519.12880 229.1
[M+CH3COO]- 533.14445 245.9
[M+Na-2H]- 495.10527 207.3
[M]+ 474.13005 215.0
[M]- 474.13115 215.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.